Highly accurate Gaussian basis sets for the atoms from H through Xe

Abstract

An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate highly accurate Gaussian basis sets (GBSs) for the atoms from H (Z ϭ 1) through Xe (Z ϭ 54). In this method the Griffin-Hill-Wheeler-Hartree-Fock equations are integrated using the integral discretization technique. From these basis sets the ground-state HF total energies are calculated and compared with the corresponding values obtained with GBSs of the same size, generated with the original generator coordinate Hartree-Fock method, and with a numerical HF method.

Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg

“…Grid and convergence parameters were chosen so as to achieve 10-digit accuracy in the total energy, and the ground state energies were checked against those of Visscher and Dyall 25 , and Librelon and Jorge. 26 The above procedure provides us with relativistic screened pseudopotentials for each of the valence states considered and, from Eq. ( 17), the V i .…”

Oxidation of Silver Cyanide Ag(CN)2– by the OH Radical: From Ab Initio Calculation to Molecular Simulation and to Experiment

“…We will call “small basis” the pSDD type basis (for polarized SDD), namely, Stuttgart–Dresden (SDD) basis sets, , supplemented with additional polarization functions: the silver basis has been supplemented with f and g Gaussians (exponent 0.3), and the CN and H 2 O bases have been supplemented with d Gaussians on C (exponent 0.9), N (1.0), and O (0.8). We will call “large basis” the combination of the aug-cc-pvdz basis for the C, N, O, and H atoms and of the Jorge-tzp basis for the Ag atom, supplemented with the same f and g Gaussians (exp. 0.3) as the pSDD basis.…”

“…For the C and N atoms, we have used the augcc-pvdz, aug-cc-pvtz, aug-cc-pvqz, and aug-cc-pv5z basis sets. 10 For the silver atom, we have used the basis sets proposed by Librelon and Jorge, 22 obtained with the help of the Basis Set Exchange software: 23 (i) we call J1 the Jorge-tzp basis supplemented with f and g Gaussians (exp. 0.3), optimized at the HF level for dipolar and quadrupolar polarization of the silver atom in the field of the two CN − , (ii) we call J2 the Jorge-qzp basis set, supplemented with a g Gaussian (exponent 0.3), and (iii) we call J3 the Jorge-qzp basis set supplemented with f Gaussians (exp.…”

Density functional theory calculations of optical rotation: Employment of ADZP and its comparison with other basis sets

“…Jorge and de Castro 17 developed the improved generator coordinate HF (IGCHF) method, which was applied with success to generate Gaussian basis sets (GBSs) for atomic 18,19 and molecular 20,21 systems. Recently, from the uncontracted GBSs generated with the IGCHF method, Canal Neto et al 22 constructed double zeta plus polarization functions (DZP) and augmented DZP (ADZP) basis sets for hydrogen, helium, and first-and second-row atoms.…”